# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 21:26:15 2016
#
#   Inital geometry file: a 42 line input string
#   Ligand name: 3-trisulfanyl-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSSS)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
TSY        TSY '3-trisulfanyl-L-alanine  ' ligand 15 9 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_TSY
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
TSY         S2     S   S2     0    .      -3.1712   -0.5491   -0.5728
TSY         S1     S   S2     0    .      -2.0372    1.0863   -0.2926
TSY         SG     S   S2     0    .      -0.9040    1.2608    1.2892
TSY         CB     C   CH2    0    .       0.7843    0.7555    1.0083
TSY         CA     C   CH1    0    .       1.0801   -0.0426   -0.2447
TSY         N      N   NH2    0    .       0.3741   -1.3166   -0.2931
TSY         C      C   C      0    .       2.6453   -0.1583   -0.3807
TSY         O      O   O      0    .       3.1195   -1.2939   -0.6556
TSY         H1     H   H      0    .      -2.4037   -1.2925   -1.3663
TSY         HB2    H   HCH2   0    .       1.3989    1.6927    0.9671
TSY         HB3    H   HCH2   0    .       1.0644    0.1796    1.9240
TSY         HA     H   HCH1   0    .       0.7355    0.5535   -1.1411
TSY         H      H   HNH2   0    .       0.7464   -1.8285   -1.0769
TSY         H2     H   HNH2   0    .       0.6152   -1.8472    0.5263
TSY         OXT    O   OC    -1    .       3.3141    0.8970   -0.2242
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
TSY   O       C     deloc         1.261 0.020     1.261
TSY   C       CA    single        1.575 0.020     1.575
TSY   N       CA    single        1.457 0.020     1.457
TSY   CB      CA    single        1.515 0.020     1.515
TSY   CB      SG    single        1.785 0.020     1.785
TSY   SG      S1    single        1.954 0.020     1.954
TSY   S1      S2    single        2.010 0.020     2.010
TSY   S2      H1    single        1.200 0.020     1.300
TSY   CB      HB2   single        0.970 0.020     1.090
TSY   CB      HB3   single        0.970 0.020     1.090
TSY   CA      HA    single        0.970 0.020     1.090
TSY   N       H     single        0.860 0.020     1.020
TSY   N       H2    single        0.890 0.020     1.040
TSY   C       OXT   deloc         1.259 0.020     1.259
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
TSY   H1      S2      S1          102.25 3.000
TSY   SG      S1      S2          120.86 3.000
TSY   CB      SG      S1          113.33 3.000
TSY   HB3     CB      HB2         108.87 3.000
TSY   HB3     CB      CA          110.94 3.000
TSY   HB2     CB      CA          107.64 3.000
TSY   HB3     CB      SG          104.72 3.000
TSY   HB2     CB      SG          106.71 3.000
TSY   CA      CB      SG          117.65 3.000
TSY   HA      CA      C           105.85 3.000
TSY   HA      CA      N           106.68 3.000
TSY   C       CA      N           114.47 3.000
TSY   HA      CA      CB          108.58 3.000
TSY   N       CA      CB          113.17 3.000
TSY   C       CA      CB          107.70 3.000
TSY   H2      N       H           106.10 3.000
TSY   H2      N       CA          108.55 3.000
TSY   H       N       CA          106.92 3.000
TSY   OXT     C       O           125.60 3.000
TSY   OXT     C       CA          117.09 3.000
TSY   O       C       CA          117.30 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
TSY Var_01         CA      CB      SG      S1          -14.52  30.0 1
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TSY chir_01   CA      C       N       CB    negativ
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
TSY plan-1     CA 0.020
TSY plan-1      C 0.020
TSY plan-1      O 0.020
TSY plan-1    OXT 0.020
